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Showing metabocard for 3-oxo-11-cis-octadecenoyl-CoA (HMDB0062361)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:03:50 UTC
Update Date2022-03-07 03:17:53 UTC
HMDB IDHMDB0062361
Secondary Accession Numbers
  • HMDB62361
Metabolite Identification
Common Name3-oxo-11-cis-octadecenoyl-CoA
Description4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid is a strong basic compound (based on its pKa).
Structure
Data?1563866301
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)


  Mrv1652305171803072D          

 68 70  0  0  0  0            999 V2000
   18.1269   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124   -8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124   -7.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6979   -7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6979   -6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9835   -6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9835   -5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8413  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9848   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6992  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4137   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1282  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5571  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9861  -10.1776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7005   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4150  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1295   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5584   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2729  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9873   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308  -10.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2413   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5913   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -7.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.8776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9558   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3058   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8452   -5.6401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.2577   -6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4327   -4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -5.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2742   -3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3604   -3.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1674   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5029   -2.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0904   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6425   -0.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3961   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1498   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   -0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8173   -1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7310   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9774   -2.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3099   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5799   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4004   -3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0278   -4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1994   -5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5863   -5.6846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.0342   -5.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1383   -6.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9732   -6.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 40 41  1  0  0  0  0
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 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
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 48 59  1  0  0  0  0
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 58 52  1  0  0  0  0
 65 25  1  0  0  0  0
 66 29  1  0  0  0  0
 67 63  1  0  0  0  0
 68 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)

HMDB0062361
     RDKit          3D
3-oxo-11-cis-octadecenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   19.2396    0.5155    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6468   -0.7666    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829   -1.6450   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9706   -1.2219   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391   -1.0170   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3163   -0.0069    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103   -0.1788    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    0.7764    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4553    0.5403    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2107   -0.8286    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -1.4035    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -0.7724    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426    0.4392    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081   -0.0007   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -1.1348   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -0.9567    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.4770    1.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.1642   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.1168   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.0705   -2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.3098   -2.8276 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.5850   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    2.1316   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    3.1349   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    2.8476    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    3.9014    2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    1.5006    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    1.2606    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.4018    1.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.5079    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.5726    0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    0.5520   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.1320   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.8687   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.5599   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    2.7942    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.4105   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    0.3627   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -0.5780   -1.7407 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8601   -2.0100   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563   -0.6847   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704   -0.0427   -2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7473   -0.2116   -1.5023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3940   -1.2455   -0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8965    1.2810   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2715   -0.5517   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6554   -1.7991   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7689   -1.4572   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8534   -0.7715   -0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4160   -0.3681    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4792    0.4682    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3054    1.5371   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4735    2.1428   -0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3992    1.5169   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7393    1.7591   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3158    2.8630   -0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3787    0.9217    0.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7732   -0.1044    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4688   -0.3207    1.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7467    0.4727    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5485   -1.6464    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0878   -1.5384    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4347   -2.5224    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1024   -3.3900   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9152   -5.0139   -0.1245 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.9741   -5.5493    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9681   -5.8801   -1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -5.2569    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2466    0.6667    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6031    1.3614    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3592    0.3173   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0404   -0.5611    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5407   -1.3665    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9583   -1.9134   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8351   -2.6454    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8559   -2.0348   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2815   -0.3301   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2462   -2.0378   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9350   -0.7585   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4832    1.0037   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8075   -0.1172    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152   -1.1794    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2359    1.7437   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9092    0.7948   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019    1.3189    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7944   -1.5023    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   -0.9687    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127   -2.4292    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437   -1.7625    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670   -0.3790    2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -1.4605    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    0.7725    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233    1.1943    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -0.2186   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    0.8909   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -2.0829    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -1.4002   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    0.8406    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.6502   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    3.4854   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    2.7219   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    2.1185   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.1681   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    3.9859    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    1.2023    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    0.7612    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.1932    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    1.9638    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.4890    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -0.0655    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.3950   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    3.6841   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    2.2672   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    2.3608   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    3.3105    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    3.5736    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    2.2341    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    1.0230    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    2.2215   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    0.2375    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6834    1.7540   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9750   -2.5292   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8060   -2.2118   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3203   -0.7328    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5363    0.1936    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3854    1.8226   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5450    3.7011   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4982    2.8490   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3504   -0.7604    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4609   -2.2109    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6180   -0.6823    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8262   -3.0257    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4770   -5.3523   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1759   -6.2289    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
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 39 42  1  0
 42 43  1  0
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  1 71  1  0
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 22100  1  0
 22101  1  0
 23102  1  0
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 35112  1  0
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 58129  1  0
 61130  1  0
 62131  1  0
 63132  1  0
 67133  1  0
 68134  1  0
M  END
Download

3D SDF for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)


  Mrv1652305171803072D          

 68 70  0  0  0  0            999 V2000
   18.1269   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124   -8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124   -7.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6979   -7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6979   -6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9835   -6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9835   -5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8413  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9848   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6992  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4137   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1282  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8426   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5571  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2716   -8.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9861  -10.1776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7005   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4150  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1295   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5584   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2729  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9873   -9.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -10.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -9.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308  -10.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2413   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5913   -8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4163   -8.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -7.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.8776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9558   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3058   -6.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1308   -6.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8452   -5.6401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.2577   -6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4327   -4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -5.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5597   -4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2742   -3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3604   -3.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1674   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5029   -2.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0904   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6425   -0.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3961   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1498   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   -0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8173   -1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7310   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9774   -2.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3099   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5799   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4004   -3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0278   -4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1994   -5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5863   -5.6846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.0342   -5.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8439  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7018  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1383   -6.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9732   -6.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 48 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 61 46  1  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 65 25  1  0  0  0  0
 66 29  1  0  0  0  0
 67 63  1  0  0  0  0
 68 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062361

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=CCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)

> <INCHI_KEY>
OUROWZUTGFHRJE-UHFFFAOYSA-N

> <FORMULA>
C39H66N7O18P3S

> <MOLECULAR_WEIGHT>
1045.97

> <EXACT_MASS>
1045.339790481

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
104.5434301361525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.0929040375609733

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891602330845524

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196398768215625

> <JCHEM_PKA_STRONGEST_BASIC>
4.158013163671498

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
248.70310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)

HMDB0062361
     RDKit          3D
3-oxo-11-cis-octadecenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   19.2396    0.5155    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6468   -0.7666    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829   -1.6450   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9706   -1.2219   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391   -1.0170   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3163   -0.0069    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103   -0.1788    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    0.7764    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4553    0.5403    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2107   -0.8286    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -1.4035    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -0.7724    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426    0.4392    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081   -0.0007   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -1.1348   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -0.9567    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.4770    1.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.1642   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.1168   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.0705   -2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.3098   -2.8276 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.5850   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    2.1316   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    3.1349   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    2.8476    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    3.9014    2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    1.5006    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    1.2606    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.4018    1.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.5079    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.5726    0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    0.5520   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.1320   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.8687   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.5599   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    2.7942    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.4105   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    0.3627   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159   -0.5780   -1.7407 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8601   -2.0100   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563   -0.6847   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704   -0.0427   -2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7473   -0.2116   -1.5023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3940   -1.2455   -0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8965    1.2810   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2715   -0.5517   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6554   -1.7991   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7689   -1.4572   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8534   -0.7715   -0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4160   -0.3681    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4792    0.4682    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3054    1.5371   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4735    2.1428   -0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3992    1.5169   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7393    1.7591   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3158    2.8630   -0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3787    0.9217    0.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7732   -0.1044    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4688   -0.3207    1.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7467    0.4727    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5485   -1.6464    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0878   -1.5384    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4347   -2.5224    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1024   -3.3900   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9152   -5.0139   -0.1245 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.9741   -5.5493    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9681   -5.8801   -1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -5.2569    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2466    0.6667    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6031    1.3614    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3592    0.3173   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0404   -0.5611    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5407   -1.3665    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9583   -1.9134   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8351   -2.6454    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8559   -2.0348   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2815   -0.3301   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2462   -2.0378   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9350   -0.7585   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4832    1.0037   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8075   -0.1172    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152   -1.1794    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2359    1.7437   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9092    0.7948   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019    1.3189    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7944   -1.5023    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   -0.9687    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127   -2.4292    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437   -1.7625    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670   -0.3790    2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -1.4605    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    0.7725    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233    1.1943    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -0.2186   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    0.8909   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -2.0829    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -1.4002   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    0.8406    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.6502   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    3.4854   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    2.7219   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    2.1185   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.1681   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    3.9859    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    1.2023    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    0.7612    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.1932    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    1.9638    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.4890    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -0.0655    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.3950   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    3.6841   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    2.2672   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    2.3608   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    3.3105    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    3.5736    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    2.2341    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    1.0230    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    2.2215   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    0.2375    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6834    1.7540   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9750   -2.5292   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8060   -2.2118   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4770   -5.3523   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1759   -6.2289    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68134  1  0
M  END
Download

PDB for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      33.837 -16.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.503 -15.918   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.503 -14.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.169 -13.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.169 -12.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.836 -11.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.836  -9.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.837 -18.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.171 -18.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.504 -18.228   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.838 -18.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.172 -18.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.505 -18.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.839 -18.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.173 -18.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.506 -18.228   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      44.506 -16.688   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      45.840 -18.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.174 -18.228   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      47.174 -16.688   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      48.507 -18.998   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      49.841 -18.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.175 -18.998   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      52.508 -18.228   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.842 -18.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      55.176 -18.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      56.509 -18.998   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      57.843 -18.228   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      59.177 -18.998   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      60.510 -18.228   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      61.844 -18.998   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      60.510 -16.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.050 -16.688   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.970 -16.688   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      60.510 -15.148   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      61.844 -14.378   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      61.844 -12.838   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      63.384 -12.838   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      60.304 -12.838   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      61.844 -11.298   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0      63.178 -10.528   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0      63.948 -11.862   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      62.408  -9.194   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      64.511  -9.758   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      64.511  -8.218   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      65.845  -7.448   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      66.006  -5.917   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      67.512  -5.596   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      68.139  -4.189   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      67.369  -2.856   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      68.399  -1.711   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      69.806  -2.338   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      71.213  -1.711   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      71.374  -0.180   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      72.459  -2.617   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      72.298  -4.148   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      70.891  -4.775   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      69.645  -3.869   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      68.282  -6.930   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      69.814  -7.091   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      67.252  -8.074   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      67.572  -9.581   0.000  0.00  0.00           O+0
HETATM   63  P   UNK     0      66.428 -10.611   0.000  0.00  0.00           P+0
HETATM   64  O   UNK     0      65.397  -9.467   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      53.842 -20.538   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      59.177 -20.538   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      67.458 -11.756   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      65.283 -11.642   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   65                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   66                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   61                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   59                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   49   52                                                  
CONECT   59   48   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   46                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   67   68                                             
CONECT   64   63                                                            
CONECT   65   25                                                            
CONECT   66   29                                                            
CONECT   67   63                                                            
CONECT   68   63                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
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3D PDB for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)

COMPND    HMDB0062361
HETATM    1  C1  UNL     1      19.240   0.516   0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.647  -0.767   0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.083  -1.645  -0.480  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.971  -1.222  -1.331  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.639  -1.017  -0.786  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.316  -0.007   0.254  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.810  -0.179   0.458  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.972   0.776   0.242  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.455   0.540   0.452  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.211  -0.829   0.938  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.878  -1.404   1.067  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.750  -0.772   1.773  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.143   0.439   1.067  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.708  -0.001  -0.322  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.777  -1.135  -0.397  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.436  -0.957   0.237  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.265  -1.477   1.313  1.00  0.00           O  
HETATM   18  C17 UNL     1       4.371  -0.164  -0.408  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.354  -0.117  -1.868  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.744  -1.070  -2.523  1.00  0.00           O  
HETATM   21  S1  UNL     1       3.785   1.310  -2.828  1.00  0.00           S  
HETATM   22  C19 UNL     1       3.239   2.585  -1.664  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.929   2.132  -1.013  1.00  0.00           C  
HETATM   24  N1  UNL     1       1.549   3.135  -0.006  1.00  0.00           N  
HETATM   25  C21 UNL     1       1.200   2.848   1.155  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.857   3.901   2.034  1.00  0.00           O  
HETATM   27  C22 UNL     1       1.115   1.501   1.715  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.160   1.261   2.471  1.00  0.00           C  
HETATM   29  N2  UNL     1      -1.347   1.402   1.666  1.00  0.00           N  
HETATM   30  C24 UNL     1      -1.647   0.508   0.770  1.00  0.00           C  
HETATM   31  O4  UNL     1      -0.754  -0.573   0.633  1.00  0.00           O  
HETATM   32  C25 UNL     1      -2.803   0.552  -0.034  1.00  0.00           C  
HETATM   33  O5  UNL     1      -2.476  -0.132  -1.267  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.406   1.869  -0.547  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.586   2.560  -1.497  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.542   2.794   0.700  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.828   1.410  -0.840  1.00  0.00           C  
HETATM   38  O6  UNL     1      -4.765   0.363  -1.804  1.00  0.00           O  
HETATM   39  P1  UNL     1      -6.116  -0.578  -1.741  1.00  0.00           P  
HETATM   40  O7  UNL     1      -5.860  -2.010  -2.169  1.00  0.00           O  
HETATM   41  O8  UNL     1      -6.556  -0.685  -0.040  1.00  0.00           O  
HETATM   42  O9  UNL     1      -7.470  -0.043  -2.542  1.00  0.00           O  
HETATM   43  P2  UNL     1      -8.747  -0.212  -1.502  1.00  0.00           P  
HETATM   44  O10 UNL     1      -8.394  -1.246  -0.379  1.00  0.00           O  
HETATM   45  O11 UNL     1      -8.896   1.281  -0.588  1.00  0.00           O  
HETATM   46  O12 UNL     1     -10.272  -0.552  -1.959  1.00  0.00           O  
HETATM   47  C30 UNL     1     -10.655  -1.799  -1.321  1.00  0.00           C  
HETATM   48  C31 UNL     1     -11.769  -1.457  -0.439  1.00  0.00           C  
HETATM   49  O13 UNL     1     -12.853  -0.771  -0.977  1.00  0.00           O  
HETATM   50  C32 UNL     1     -13.416  -0.368   0.325  1.00  0.00           C  
HETATM   51  N3  UNL     1     -14.479   0.468   0.008  1.00  0.00           N  
HETATM   52  C33 UNL     1     -14.305   1.537  -0.849  1.00  0.00           C  
HETATM   53  N4  UNL     1     -15.473   2.143  -0.977  1.00  0.00           N  
HETATM   54  C34 UNL     1     -16.399   1.517  -0.242  1.00  0.00           C  
HETATM   55  C35 UNL     1     -17.739   1.759  -0.045  1.00  0.00           C  
HETATM   56  N5  UNL     1     -18.316   2.863  -0.730  1.00  0.00           N  
HETATM   57  N6  UNL     1     -18.379   0.922   0.774  1.00  0.00           N  
HETATM   58  C36 UNL     1     -17.773  -0.104   1.385  1.00  0.00           C  
HETATM   59  N7  UNL     1     -16.469  -0.321   1.180  1.00  0.00           N  
HETATM   60  C37 UNL     1     -15.747   0.473   0.364  1.00  0.00           C  
HETATM   61  C38 UNL     1     -13.549  -1.646   1.029  1.00  0.00           C  
HETATM   62  O14 UNL     1     -13.088  -1.538   2.367  1.00  0.00           O  
HETATM   63  C39 UNL     1     -12.435  -2.522   0.333  1.00  0.00           C  
HETATM   64  O15 UNL     1     -13.102  -3.390  -0.491  1.00  0.00           O  
HETATM   65  P3  UNL     1     -12.915  -5.014  -0.125  1.00  0.00           P  
HETATM   66  O16 UNL     1     -13.974  -5.549   0.799  1.00  0.00           O  
HETATM   67  O17 UNL     1     -12.968  -5.880  -1.594  1.00  0.00           O  
HETATM   68  O18 UNL     1     -11.391  -5.257   0.551  1.00  0.00           O  
HETATM   69  H1  UNL     1      20.247   0.667   0.456  1.00  0.00           H  
HETATM   70  H2  UNL     1      18.603   1.361   0.249  1.00  0.00           H  
HETATM   71  H3  UNL     1      19.359   0.317  -1.096  1.00  0.00           H  
HETATM   72  H4  UNL     1      18.040  -0.561   1.436  1.00  0.00           H  
HETATM   73  H5  UNL     1      19.541  -1.366   0.996  1.00  0.00           H  
HETATM   74  H6  UNL     1      18.958  -1.913  -1.173  1.00  0.00           H  
HETATM   75  H7  UNL     1      17.835  -2.645   0.016  1.00  0.00           H  
HETATM   76  H8  UNL     1      16.856  -2.035  -2.143  1.00  0.00           H  
HETATM   77  H9  UNL     1      17.281  -0.330  -1.995  1.00  0.00           H  
HETATM   78  H10 UNL     1      15.246  -2.038  -0.449  1.00  0.00           H  
HETATM   79  H11 UNL     1      14.935  -0.759  -1.666  1.00  0.00           H  
HETATM   80  H12 UNL     1      15.483   1.004  -0.130  1.00  0.00           H  
HETATM   81  H13 UNL     1      15.808  -0.117   1.221  1.00  0.00           H  
HETATM   82  H14 UNL     1      13.515  -1.179   0.814  1.00  0.00           H  
HETATM   83  H15 UNL     1      13.236   1.744  -0.069  1.00  0.00           H  
HETATM   84  H16 UNL     1      10.909   0.795  -0.447  1.00  0.00           H  
HETATM   85  H17 UNL     1      11.202   1.319   1.247  1.00  0.00           H  
HETATM   86  H18 UNL     1      11.794  -1.502   0.191  1.00  0.00           H  
HETATM   87  H19 UNL     1      11.803  -0.969   1.893  1.00  0.00           H  
HETATM   88  H20 UNL     1      10.013  -2.429   1.589  1.00  0.00           H  
HETATM   89  H21 UNL     1       9.544  -1.762   0.021  1.00  0.00           H  
HETATM   90  H22 UNL     1       9.167  -0.379   2.767  1.00  0.00           H  
HETATM   91  H23 UNL     1       7.957  -1.460   2.098  1.00  0.00           H  
HETATM   92  H24 UNL     1       7.247   0.773   1.601  1.00  0.00           H  
HETATM   93  H25 UNL     1       8.923   1.194   0.927  1.00  0.00           H  
HETATM   94  H26 UNL     1       8.593  -0.219  -0.952  1.00  0.00           H  
HETATM   95  H27 UNL     1       7.210   0.891  -0.784  1.00  0.00           H  
HETATM   96  H28 UNL     1       7.236  -2.083   0.057  1.00  0.00           H  
HETATM   97  H29 UNL     1       6.623  -1.400  -1.456  1.00  0.00           H  
HETATM   98  H30 UNL     1       4.390   0.841   0.066  1.00  0.00           H  
HETATM   99  H31 UNL     1       3.370  -0.650  -0.077  1.00  0.00           H  
HETATM  100  H32 UNL     1       3.023   3.485  -2.241  1.00  0.00           H  
HETATM  101  H33 UNL     1       4.014   2.722  -0.881  1.00  0.00           H  
HETATM  102  H34 UNL     1       1.110   2.119  -1.759  1.00  0.00           H  
HETATM  103  H35 UNL     1       2.137   1.168  -0.573  1.00  0.00           H  
HETATM  104  H36 UNL     1      -0.148   3.986   2.235  1.00  0.00           H  
HETATM  105  H37 UNL     1       2.013   1.202   2.320  1.00  0.00           H  
HETATM  106  H38 UNL     1       1.068   0.761   0.861  1.00  0.00           H  
HETATM  107  H39 UNL     1      -0.157   0.193   2.845  1.00  0.00           H  
HETATM  108  H40 UNL     1      -0.250   1.964   3.336  1.00  0.00           H  
HETATM  109  H41 UNL     1      -1.138  -1.489   0.372  1.00  0.00           H  
HETATM  110  H42 UNL     1      -3.612  -0.065   0.450  1.00  0.00           H  
HETATM  111  H43 UNL     1      -1.755   0.395  -1.686  1.00  0.00           H  
HETATM  112  H44 UNL     1      -2.660   3.684  -1.486  1.00  0.00           H  
HETATM  113  H45 UNL     1      -2.771   2.267  -2.571  1.00  0.00           H  
HETATM  114  H46 UNL     1      -1.495   2.361  -1.342  1.00  0.00           H  
HETATM  115  H47 UNL     1      -2.565   3.310   0.841  1.00  0.00           H  
HETATM  116  H48 UNL     1      -4.289   3.574   0.515  1.00  0.00           H  
HETATM  117  H49 UNL     1      -3.779   2.234   1.594  1.00  0.00           H  
HETATM  118  H50 UNL     1      -5.283   1.023   0.080  1.00  0.00           H  
HETATM  119  H51 UNL     1      -5.402   2.221  -1.283  1.00  0.00           H  
HETATM  120  H52 UNL     1      -6.950   0.237   0.128  1.00  0.00           H  
HETATM  121  H53 UNL     1      -9.683   1.754  -1.007  1.00  0.00           H  
HETATM  122  H54 UNL     1     -10.975  -2.529  -2.112  1.00  0.00           H  
HETATM  123  H55 UNL     1      -9.806  -2.212  -0.822  1.00  0.00           H  
HETATM  124  H56 UNL     1     -11.320  -0.733   0.396  1.00  0.00           H  
HETATM  125  H57 UNL     1     -12.536   0.194   0.780  1.00  0.00           H  
HETATM  126  H58 UNL     1     -13.385   1.823  -1.332  1.00  0.00           H  
HETATM  127  H59 UNL     1     -18.545   3.701  -0.164  1.00  0.00           H  
HETATM  128  H60 UNL     1     -18.498   2.849  -1.734  1.00  0.00           H  
HETATM  129  H61 UNL     1     -18.350  -0.760   2.055  1.00  0.00           H  
HETATM  130  H62 UNL     1     -14.461  -2.211   0.945  1.00  0.00           H  
HETATM  131  H63 UNL     1     -12.618  -0.682   2.506  1.00  0.00           H  
HETATM  132  H64 UNL     1     -11.826  -3.026   1.112  1.00  0.00           H  
HETATM  133  H65 UNL     1     -13.477  -5.352  -2.273  1.00  0.00           H  
HETATM  134  H66 UNL     1     -11.176  -6.229   0.553  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8    8   82
CONECT    8    9   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   17   18
CONECT   18   19   98   99
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  100  101
CONECT   23   24  102  103
CONECT   24   25   25
CONECT   25   26   27
CONECT   26  104
CONECT   27   28  105  106
CONECT   28   29  107  108
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  109
CONECT   32   33   34  110
CONECT   33  111
CONECT   34   35   36   37
CONECT   35  112  113  114
CONECT   36  115  116  117
CONECT   37   38  118  119
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  120
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  121
CONECT   46   47
CONECT   47   48  122  123
CONECT   48   49   63  124
CONECT   49   50
CONECT   50   51   61  125
CONECT   51   52   60
CONECT   52   53   53  126
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  127  128
CONECT   57   58   58
CONECT   58   59  129
CONECT   59   60   60
CONECT   61   62   63  130
CONECT   62  131
CONECT   63   64  132
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  133
CONECT   68  134
END
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SMILES for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)

CCCCCCC=CCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0062361 (3-oxo-11-cis-octadecenoyl-CoA)

InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidGenerator
(11Z)-3-Ketooctadecenoyl-CoA(4-)HMDB
(11Z)-3-Ketooctadecenoyl-coenzyme A(4-)HMDB
(11Z)-3-Oxooctadecenoyl-coenzyme A(4-)HMDB
3-Keto-(11Z)-octadecenoyl-CoA(4-)HMDB
3-Keto-(11Z)-octadecenoyl-coenzyme A(4-)HMDB
3-oxo-(11Z)-Octadecenoyl-CoAHMDB
3-oxo-(11Z)-Octadecenoyl-CoA(4-)HMDB
3-oxo-(11Z)-Octadecenoyl-coenzyme A(4-)HMDB
3-oxo-C18:1(N-7)-CoA(4-)HMDB
Chemical FormulaC39H66N7O18P3S
Average Molecular Weight1045.97
Monoisotopic Molecular Weight1045.339790481
IUPAC Name4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional Name4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxooctadec-11-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)
InChI KeyOUROWZUTGFHRJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Oxolane
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Secondary alcohol
  • Ketone
  • Carbothioic s-ester
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Primary amine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.53 g/lALOGPS
LogP3.30ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.74ALOGPS
logP2.09ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area387.68 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity248.7 m³·mol⁻¹ChemAxon
Polarizability104.54 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-293.41630932474
DeepCCS[M+Na]+267.19330932474
AllCCS[M+H]+297.632859911
AllCCS[M+H-H2O]+298.232859911
AllCCS[M+NH4]+297.032859911
AllCCS[M+Na]+296.832859911
AllCCS[M-H]-306.732859911
AllCCS[M+Na-2H]-312.832859911
AllCCS[M+HCOO]-319.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 10V, Positive-QTOFsplash10-002r-4905410200-bdaf484f1814767ed4bc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 20V, Positive-QTOFsplash10-000i-1925220000-198149fd8094358eceb82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-83d2b6e2922653fb18e12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 10V, Negative-QTOFsplash10-0059-9651322400-9dfd36387ec05468e23e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 20V, Negative-QTOFsplash10-003r-5930210000-fcd0042811fed9e58d7f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-2d5e9bd8bbed631f7c5d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 10V, Negative-QTOFsplash10-0006-9000000000-c525cdb5577b3942d9aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 20V, Negative-QTOFsplash10-004l-9000101220-7003171d27542450eac42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 40V, Negative-QTOFsplash10-00vr-9202301303-40c44271656dd7feaa932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 10V, Positive-QTOFsplash10-002b-9000000000-cc6718df9186f22cc09a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 20V, Positive-QTOFsplash10-03fr-9000100147-1b99d27cb873fdd82d5d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-oxo-11-cis-octadecenoyl-CoA 40V, Positive-QTOFsplash10-000i-0100590000-2f563fc1da51ce18e3cf2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM00841
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.